MassBank Record: LQB00396



 Cer[AS] d40:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00396
RECORD_TITLE: Cer[AS] d40:1; LC-ESI-QTOF; MS2
DATE: 2016.10.03
AUTHORS: , Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC-BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse brain; TwoDicalId=160; MgfFile=160720_brain_AA_19_Neg; MgfId=2178

CH$NAME: Cer[AS] d40:1 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C40H79NO4 CH$EXACT_MASS: 638.0749999999998 CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+ CH$LINK: INCHIKEY FCCZDEAAQZWMGI-NWBJSICCSA-N
AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B. AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.89273 AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA. AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 696.6136
PK$SPLASH: splash10-000i-0013009000-babd494e17ad6f36a119 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 237.223 714 17 239.236 480 11 239.254 82 1 250.253 532 12 251.237 61 1 255.236 60 1 262.251 111 2 263.236 488 11 263.249 74 1 266.247 458 11 266.263 72 1 268.262 1212 29 278.237 70 1 278.253 111 2 280.258 152 3 280.271 193 4 290.25 298 7 298.273 734 17 307.3 183 4 308.25 63 1 309.314 4474 108 323.327 90 2 326.264 81 1 336.325 76 1 337.282 124 2 337.307 1640 39 339.326 236 5 350.344 91 2 351.326 81 1 354.333 999 24 354.361 72 1 355.302 301 7 355.318 1553 37 362.327 204 4 362.346 325 7 378.334 122 2 380.35 3525 85 395.337 101 2 396.346 1712 41 398.35 204 4 398.369 338 8 570.545 152 3 570.579 61 1 588.532 196 4 588.568 2553 61 590.58 50 1 600.542 60 1 600.575 121 2 604.527 81 1 604.56 601 14 604.586 224 5 606.554 71 1 606.579 234 5 606.606 70 1 618.542 133 3 618.578 1112 26 618.616 92 2 634.59 131 3 636.59 41365 999 637.585 100 2 //